Thiometon_CONF211_gas

Title:	Thiometon_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/390609
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C6H15O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Thiometon_CONF211_gas
S	0.286213	0.995154	0.642845
S	2.400679	-0.582341	-1.510934
S	-1.716516	-1.737618	1.107198
P	-1.589634	0.095080	0.536020
O	-2.453043	1.178158	1.332285
O	-2.098189	0.381098	-0.962699
C	1.350142	-0.403866	1.108750
C	1.720756	-1.346293	-0.023399
C	3.866930	0.250074	-0.842939
C	4.683525	0.828231	-1.986024
C	-3.868221	1.040463	1.422759
C	-1.531898	-0.338350	-2.048753
H	0.861666	-0.964534	1.906747
H	2.235009	0.067163	1.538787
H	0.835451	-1.895550	-0.346675
H	2.424641	-2.088311	0.363228
H	3.564572	1.047844	-0.162263
H	4.460871	-0.469860	-0.275645
H	5.566995	1.335867	-1.599113
H	5.015832	0.047946	-2.669772
H	4.105858	1.554885	-2.556518
H	-4.151057	0.024008	1.701404
H	-4.347595	1.304029	0.479768
H	-4.200474	1.727255	2.197164
H	-2.033522	0.003871	-2.950901
H	-1.688386	-1.412566	-1.934733
H	-0.461810	-0.133164	-2.139980

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P4	2.083350
S1	C7	1.818315
S2	C8	1.805181
S2	C9	1.813567
S3	P4	1.923831
P4	O5	1.597677
P4	O6	1.608289
O5	C11	1.424737
O6	C12	1.420494
C7	H13	1.090760
C7	C8	1.518975
C7	H14	1.090775
C8	H15	1.090851
C8	H16	1.093401
C9	H17	1.091411
C9	C10	1.519124
C9	H18	1.092197
C10	H20	1.089396
C10	H19	1.089915
C10	H21	1.089582
C11	H24	1.087096
C11	H23	1.090183
C11	H22	1.091247
C12	H26	1.091526
C12	H27	1.093395
C12	H25	1.087480

Total SCF energy

	Value	Units
Total Energy	-1924.21937511	Eh
Nuclear Repulsion	1274.36661738	Eh
Electronic Energy	-3198.58599248	Eh
One Electron Energy	-5188.03760964	Eh
Two Electron Energy	1989.45161715	Eh
Potential Energy	-3843.89801626	Eh
Kinetic Energy	1919.67864115	Eh
Virial Ratio	2.00236536
Dispersion correction	-0.011462662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.96899	-12.54233	0.42666
y	0.86552	-0.53012	0.33540
z	-6.27561	6.19023	-0.08538
μ [Debye]			1.39643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1924.21937511	Eh
Final Single Point Energy	-1924.23083777
Nuclear Repulsion	1274.36661738	Eh
Dispersion correction	-0.011462662	Eh

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